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84051-85-4 | 1-[2-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]-M-TOLYL]ETHYLAMINO]ETHYL]PYRIDINIUM ACETATE
CAS No: 84051-85-4 Catalog No: AG004Q3K MDL No:
Product Description
Catalog Number:
AG004Q3K
Chemical Name:
1-[2-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]-M-TOLYL]ETHYLAMINO]ETHYL]PYRIDINIUM ACETATE
CAS Number:
84051-85-4
Molecular Formula:
C24H25Cl2N5O4
Molecular Weight:
518.3924
IUPAC Name:
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;acetate
InChI:
InChI=1S/C22H22Cl2N5O2.C2H4O2/c1-3-28(12-11-27-9-5-4-6-10-27)17-7-8-21(16(2)13-17)25-26-22-19(23)14-18(29(30)31)15-20(22)24;1-2(3)4/h4-10,13-15H,3,11-12H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChI Key:
LBHDILWMGJVBDB-UHFFFAOYSA-M
SMILES:
Cc1ccc(c(c1)CCNCC[n+]1ccccc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-].[O-]C(=O)C
EC Number:
281-874-2
Properties
Complexity:
613
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
517.128g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
518.395g/mol
Monoisotopic Mass:
517.128g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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